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date Thu, 25 Aug 2022 16:18:08 +0000
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1 (c) 2017, Thomas Frauenheim, Universität Bremen
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2 All rights reserved
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4 This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
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5 International License. To view a copy of this license, consult the LICENSE file
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6 or visit http://creativecommons.org/licenses/by-sa/4.0/ .
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8 NOTE: The rights holder(s) for this work explicitly require that the attribution
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9 conditions of this license are enforced. Use in part or in whole of this data is
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10 permitted only under the condition that the scientific background of the
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11 Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
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12 required references are specified in this file and must be included in resulting works.
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15 Description
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16 -----------
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18 This set consists of mainly older Slater-Koster files with a focus on
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19 solid state systems [SiO,SiC]. The parameters might also
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20 be applicable for organic systems, but one usually would only expect a
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21 more qualitative accuracy. So use the "bio" set instead for bio molecules.
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22
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23 The silicon parameters are good for silicon clusters (using a sp basis
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24 only) [Silicon], while the same parameters with d-orbitals on Si are
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25 used for silica.
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27 The fluorine parameters have been validated especially
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28 concerning the relative energetics of SiF_x and CF_x [Fluorine].
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30 The iron parameters have been applied to structural and magnetic
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31 properties of iron clusters [Iron], but should also give reasonable
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32 results for bcc bulk iron.
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33
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34 Relevant Publications
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35 ---------------------
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36 To many to give here one by one. In summary:
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37
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38 - all publications since 1999 of the Frauenheim group dealing with SiC bulk,
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39 especially: Rauls, E. and Gutierrez, R. and Elsner, J. and Frauenheim, Th.,
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40 Stoichiometric and Non-Stoichiometric (10-10) and (11-20) surfaces in
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41 {2H-SiC}: a theoretical study, Sol. State Comm., p. 459, vol. 111
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42 (1999)
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43 - [SiO]: all publications of the Frauenheim group dealing with SiO polymorphs,
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44 especially Koehler, C. and Hajnal, Z. and Deak, P. and Frauenheim,
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45 Th. and Suhai, S.. Theoretical investigation of carbon defects and
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46 diffusion in alpha-quartz. Phys. Rev. B, 64:085333, 2001.
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47 - [Silicon]: A. Sieck and Th. Frauenheim and K. A. Jackson
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48 phys. stat. sol. (b), p. 537, year 2003, vol. 240
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49 - [Fluorine]: Koehler, C. and Frauenheim, T.. Molecular dynamics simulations of
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50 CFx (x=2,3) molecules at Si3N4 and SiO2 surfaces. Surf. Sci., 600:453,
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51 2006.
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52 - [Iron]: Koehler, C. and Seifert, G. and Frauenheim, T..
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53 Density-Functional based calculations for Fe(n), (n<=32). Chem.
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54 Phys., 309:23, 2005.
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56 Required references
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57 -------------------
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58 Si-Si: A. Sieck, PhD. Thesis, University of Paderborn, 2000.
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59 http://ubdata.uni-paderborn.de/ediss/06/2000/sieck/
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60 Si-O: [SiO]
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61 F-*: [Fluorine]
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62 Fe-Fe: [Iron]
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64 * stands for all available elements in this set
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65